logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


BACHEM-ZINC02575523

 MMsINC code: MMs00484525
Type: Neutral
Formula: C14H18N2O6
SMILES:   O(C(=O)C(NC(OC(C)(C)C)=O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O6/c1-9(15-13(18)22-14(2,3)4)12(17)21-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H3,(H,15,18)/t9-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=75.7575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.306 g/mol  logS: -4.0795  SlogP: 2.4134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448197  Sterimol/B1: 1.98029  Sterimol/B2: 3.01655  Sterimol/B3: 4.00202
  Sterimol/B4: 6.41416  Sterimol/L: 17.9503 
 
 Surface and Volume Properties
  Accessible surface: 560.259  Positive charged surface: 309.467  Negative charged surface: 250.792  Volume: 280
  Hydrophobic surface: 337.861  Hydrophilic surface: 222.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.